Chemical Physics Impact最新文献_第2页

Structural, optical, and magnetic tuning in Fe–Li/Cu multilayer thin films via controlled electrodeposition 控制电沉积在Fe-Li /Cu多层薄膜中的结构、光学和磁调谐

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-01-07 DOI: 10.1016/j.chphi.2026.101007

R. Rajalakshmi , P. Sathishkumar , T. Sivasakthirani , V. Balasubramanian , A. Mohamed Musthafa , R. Suman , B. Shunmugapriya

This study presents the fabrication and in-depth analysis of Fe–Li multilayer thin films electrodeposited on Cu substrates, emphasizing the effect of varying Li concentrations (0.1–0.5 M) on their structural, optical, and magnetic characteristics. The multilayers were produced using a sequential electrodeposition process followed by thermal annealing at 300 °C. X-ray diffraction (XRD) analysis confirmed the development of a cubic polycrystalline phase, with crystallinity improving as Li concentration increased. UV–Vis spectroscopy exhibited strong absorption within the visible region and a tunable optical band gap (1.02–1.21 eV), resulting from morphological alterations induced by Li incorporation. Scanning electron microscopy (SEM) images revealed compact, nanograined surfaces with uniform coverage across the substrate. Vibrating sample magnetometry (VSM) measurements indicated a significant dependence of magnetic behaviour on Li concentration: films with 0.1–0.3 M Li displayed ferromagnetic ordering with progressive enhancement in saturation magnetization, whereas the 0.4 M film showed magnetic suppression due to structural disorder. Interestingly, at 0.5 M Li, the films exhibited a sharp recovery in magnetization and a high squareness ratio, implying the onset of superparamagnetic-like behavior. Overall, the results demonstrate that Li incorporation effectively tunes the magneto-optical characteristics of Fe–Li/Cu multilayers, making them strong contenders for use in spintronic devices, magnetic sensors, and thin-film energy systems.

本研究介绍了电沉积在Cu衬底上的Fe-Li多层薄膜的制备和深入分析，强调了不同Li浓度（0.1-0.5 M）对其结构、光学和磁特性的影响。多层膜采用连续电沉积工艺，然后在300°C下进行热退火。x射线衍射（XRD）分析证实了立方多晶相的形成，结晶度随着锂浓度的增加而提高。紫外可见光谱显示，由于Li掺入引起的形态改变，在可见光区有很强的吸收和可调的光学带隙（1.02 ~ 1.21 eV）。扫描电子显微镜（SEM）图像显示紧凑，纳米颗粒表面均匀覆盖整个衬底。振动样品磁强计（VSM）测量结果表明，磁性行为与Li浓度有显著的相关性：含0.1-0.3 M Li的薄膜在饱和磁化过程中表现出铁磁性有序，且逐渐增强，而含0.4 M Li的薄膜由于结构无序而表现出磁性抑制。有趣的是，在0.5 M Li时，薄膜表现出磁化强度的急剧恢复和高的方度比，这意味着超顺磁性行为的开始。总体而言，研究结果表明，Li的掺入有效地调节了Fe-Li /Cu多层材料的磁光特性，使其成为自旋电子器件、磁传感器和薄膜能量系统的有力竞争者。

{"title":"Structural, optical, and magnetic tuning in Fe–Li/Cu multilayer thin films via controlled electrodeposition","authors":"R. Rajalakshmi , P. Sathishkumar , T. Sivasakthirani , V. Balasubramanian , A. Mohamed Musthafa , R. Suman , B. Shunmugapriya","doi":"10.1016/j.chphi.2026.101007","DOIUrl":"10.1016/j.chphi.2026.101007","url":null,"abstract":"<div><div>This study presents the fabrication and in-depth analysis of Fe–Li multilayer thin films electrodeposited on Cu substrates, emphasizing the effect of varying Li concentrations (0.1–0.5 M) on their structural, optical, and magnetic characteristics. The multilayers were produced using a sequential electrodeposition process followed by thermal annealing at 300 °C. X-ray diffraction (XRD) analysis confirmed the development of a cubic polycrystalline phase, with crystallinity improving as Li concentration increased. UV–Vis spectroscopy exhibited strong absorption within the visible region and a tunable optical band gap (1.02–1.21 eV), resulting from morphological alterations induced by Li incorporation. Scanning electron microscopy (SEM) images revealed compact, nanograined surfaces with uniform coverage across the substrate. Vibrating sample magnetometry (VSM) measurements indicated a significant dependence of magnetic behaviour on Li concentration: films with 0.1–0.3 M Li displayed ferromagnetic ordering with progressive enhancement in saturation magnetization, whereas the 0.4 M film showed magnetic suppression due to structural disorder. Interestingly, at 0.5 M Li, the films exhibited a sharp recovery in magnetization and a high squareness ratio, implying the onset of superparamagnetic-like behavior. Overall, the results demonstrate that Li incorporation effectively tunes the magneto-optical characteristics of Fe–Li/Cu multilayers, making them strong contenders for use in spintronic devices, magnetic sensors, and thin-film energy systems.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101007"},"PeriodicalIF":4.3,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and characterization of metal oxide based electron transport materials for solar cells 金属氧化物基太阳能电池电子输运材料的合成与表征

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-01-07 DOI: 10.1016/j.chphi.2026.101006

Sehrish Bano , Ghulam Hasnain Tariq , Sana Ullah , Patrizia Canton

Sustainable energy development has become essential due to fossil fuel depletion and environmental concerns, positioning perovskite solar cells as efficient and low-cost alternatives. In the present study Al-doped SnO₂ thin films were successfully prepared using a simple and low-cost chemical bath deposition (CBD) technique, followed by post-deposition annealing at 300 °C for 1 hour in a box furnace. This facile synthesis approach demonstrates the effectiveness of CBD as a scalable approach for producing high-quality electron transport layer (ETL) materials for photovoltaic applications. The structural, optical, and electrical properties of the prepared thin films were comprehensively investigated using X-ray diffraction (XRD), UV–Vis spectroscopy, and the hot probe method, respectively. XRD analysis confirmed polycrystalline tetragonal rutile structure with prominent orientation along the (110) plane, while the crystallite size varied between 8.16–26.68 nm depending on Al doping. UV–Vis analysis showed that the optical band gap was tuneable from 3.52 eV to 3.76 eV as a function of Al incorporation, indicating improved transparency. Hot probe measurements verified stable n-type conductivity in both pristine and doped film samples. An increase in Urbach energy with higher Al doping indicates enhanced lattice disorder and defect density, consistent with previous reports. The low extinction coefficient (k ≈ 0.2–0.4) reflects high optical transparency and smooth film surfaces. This combined features of low-cost, low-temperature aqueous processing, high optical transparency, tuneable bandgap, and stable n-type conduction demonstrate that Al-doped SnO₂ thin films prepared via CBD are strong and promising candidates for electron transport layers (ETL) in perovskite solar cells.

由于化石燃料枯竭和环境问题，可持续能源发展已经变得至关重要，钙钛矿太阳能电池被定位为高效、低成本的替代品。本研究采用简单、低成本的化学浴沉积（CBD）技术成功制备了al掺杂SnO2薄膜，然后在箱式炉中在300℃下沉积1小时。这种简单的合成方法证明了CBD作为一种可扩展方法的有效性，可以生产用于光伏应用的高质量电子传输层（ETL）材料。利用x射线衍射（XRD）、紫外可见光谱（UV-Vis）和热探针法对制备的薄膜的结构、光学和电学性能进行了全面的研究。XRD分析证实了多晶四方金红石结构，沿（110）面取向突出，晶粒尺寸在8.16 ~ 26.68 nm之间，不同Al掺杂程度不同。UV-Vis分析表明，随着Al掺入，光学带隙在3.52 eV到3.76 eV之间可调，表明透明度有所提高。热探针测量验证了原始和掺杂薄膜样品中稳定的n型电导率。随着Al掺杂量的增加，Urbach能的增加表明晶格无序性和缺陷密度的增强，这与之前的报道一致。低消光系数（k≈0.2-0.4）反射出高的光学透明度和光滑的薄膜表面。这种低成本、低温水处理、高光学透明度、可调谐带隙和稳定的n型导电性的综合特性表明，通过CBD制备的al掺杂SnO2薄膜是钙钛矿太阳能电池中电子传输层（ETL）的强大且有前途的候选者。

{"title":"Synthesis and characterization of metal oxide based electron transport materials for solar cells","authors":"Sehrish Bano , Ghulam Hasnain Tariq , Sana Ullah , Patrizia Canton","doi":"10.1016/j.chphi.2026.101006","DOIUrl":"10.1016/j.chphi.2026.101006","url":null,"abstract":"<div><div>Sustainable energy development has become essential due to fossil fuel depletion and environmental concerns, positioning perovskite solar cells as efficient and low-cost alternatives. In the present study Al-doped SnO<sub>2</sub> thin films were successfully prepared using a simple and low-cost chemical bath deposition (CBD) technique, followed by post-deposition annealing at 300 °C for 1 hour in a box furnace. This facile synthesis approach demonstrates the effectiveness of CBD as a scalable approach for producing high-quality electron transport layer (ETL) materials for photovoltaic applications. The structural, optical, and electrical properties of the prepared thin films were comprehensively investigated using X-ray diffraction (XRD), UV–Vis spectroscopy, and the hot probe method, respectively. XRD analysis confirmed polycrystalline tetragonal rutile structure with prominent orientation along the (110) plane, while the crystallite size varied between 8.16–26.68 nm depending on Al doping. UV–Vis analysis showed that the optical band gap was tuneable from 3.52 eV to 3.76 eV as a function of Al incorporation, indicating improved transparency. Hot probe measurements verified stable n-type conductivity in both pristine and doped film samples. An increase in Urbach energy with higher Al doping indicates enhanced lattice disorder and defect density, consistent with previous reports. The low extinction coefficient (<em>k</em> ≈ 0.2–0.4) reflects high optical transparency and smooth film surfaces. This combined features of low-cost, low-temperature aqueous processing, high optical transparency, tuneable bandgap, and stable n-type conduction demonstrate that Al-doped SnO<sub>2</sub> thin films prepared via CBD are strong and promising candidates for electron transport layers (ETL) in perovskite solar cells.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101006"},"PeriodicalIF":4.3,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Fe₂O₃/NiO/C nanocomposite synthesis via the coprecipitation method for the photocatalytic degradation of methylene blue dye: synergetic effect Fe₂O₃/NiO/C纳米复合材料通过共沉淀法合成用于光催化降解亚甲基蓝染料：协同效应

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-01-07 DOI: 10.1016/j.chphi.2026.101005

Abinet Mekonnen , Nejat Redwan Habib , Mamaru Bitew Alem , S. Giridhar Reddy , C.R. Ravikumar , B. Avinasha , H.C. Ananda Murthy , Buzuayehu Abebe

Wastewater generated from textile industries mostly consists of a persistent synthetic organic dye, which has adverse effects on human health and aquatic ecosystems. In this study, the Fe₂O₃/NiO/carbon nanocomposites were synthesized via a coprecipitation method. The source of carbon is from spent coffee grounds. Different molar ratios of precursor salts, Fe(NO₃)₃.9H₂O (0.2 M, 0.1 M, and 0.2 M) and Ni(NO₃)₂.6H₂O (0.2 M, 0.2 M, and 0.1 M), were used. These precursor salts were combined with a constant 0.2 g of carbon coded as (1:1)C, (1:2)C and (2:1)C ratios, respectively. From the XRD pattern analysis, the approximate average crystallite size was found to be 20, 13, and 16 nm for (1:1)C, (1:2)C, and (2:1)C composites, respectively. The porous morphology (BET surface area = 122.826 m²/g), well-scattered elemental distribution, and composition were confirmed from the FESEM-EDS elemental mapping analysis. The approximate particle size obtained from the TEM image is found to be in the range of 10–60 nm. The HRETM image confirmed the composites' formation with d-spacing values of 0.24 and 0.16 nm for Fe₂O₃ and NiO, respectively. The white spots and concentric rings on the SAED ring image confirm the crystalline nature of the materials. FTIR results showed that there was a bending vibration that had to do with the Fe-O and Ni-O bonds. From the PL result, the (1:2)C composite showed the lowest PL intensity compared to (1:1)C and (2:1)C, indicating the presence of greater electron-hole recombination hindrance within (1:2)C heterostructures. The (1:2)C composite also showed the highest methylene blue dye degradation efficiency of 93.35% (k = 0.101 min⁻¹) at the optimized conditions and 30 min irradiation time.

纺织工业产生的废水主要由持久性合成有机染料组成，对人类健康和水生生态系统产生不利影响。本文采用共沉淀法合成了Fe₂O₃/NiO/碳纳米复合材料。碳的来源是用过的咖啡渣。不同摩尔比的前驱盐，Fe（NO₃）₃。9H₂O （0.2 M, 0.1 M, 0.2 M）和Ni（NO₃）2。采用6H₂O （0.2 M, 0.2 M, 0.1 M）。这些前体盐与固定的0.2 g碳结合，分别以（1:1）C, (1:2)C和（2:1）C的比例进行编码。XRD分析表明，（1:1）C、（1:2）C和（2:1）C复合材料的平均晶粒尺寸分别为20nm、13nm和16nm。通过FESEM-EDS元素图谱分析，证实了该材料的孔隙形态（BET表面积= 122.826 m²/g）、元素分布和成分分布均匀。从TEM图像中得到的近似粒度在10-60 nm范围内。HRETM图像证实Fe₂O₃和NiO形成的复合材料的d-spacing值分别为0.24和0.16 nm。SAED环形图像上的白色斑点和同心圆证实了材料的结晶性质。FTIR结果表明，存在与Fe-O和Ni-O键有关的弯曲振动。从PL结果来看，与（1:1）C和（2:1）C相比，（1:2）C复合材料的PL强度最低，表明（1:2）C异质结构中存在更大的电子-空穴复合阻碍。（1:2）C复合材料在最优条件和30 min的辐照时间下，降解亚甲基蓝染料的效率最高，为93.35% （k = 0.101 min⁻）。

{"title":"Fe₂O₃/NiO/C nanocomposite synthesis via the coprecipitation method for the photocatalytic degradation of methylene blue dye: synergetic effect","authors":"Abinet Mekonnen , Nejat Redwan Habib , Mamaru Bitew Alem , S. Giridhar Reddy , C.R. Ravikumar , B. Avinasha , H.C. Ananda Murthy , Buzuayehu Abebe","doi":"10.1016/j.chphi.2026.101005","DOIUrl":"10.1016/j.chphi.2026.101005","url":null,"abstract":"<div><div>Wastewater generated from textile industries mostly consists of a persistent synthetic organic dye, which has adverse effects on human health and aquatic ecosystems. In this study, the Fe₂O₃/NiO/carbon nanocomposites were synthesized via a coprecipitation method. The source of carbon is from spent coffee grounds. Different molar ratios of precursor salts, Fe(NO₃)₃.9H₂O (0.2 M, 0.1 M, and 0.2 M) and Ni(NO₃)₂.6H₂O (0.2 M, 0.2 M, and 0.1 M), were used. These precursor salts were combined with a constant 0.2 g of carbon coded as (1:1)C, (1:2)C and (2:1)C ratios, respectively. From the XRD pattern analysis, the approximate average crystallite size was found to be 20, 13, and 16 nm for (1:1)C, (1:2)C, and (2:1)C composites, respectively. The porous morphology (BET surface area = 122.826 m²/g), well-scattered elemental distribution, and composition were confirmed from the FESEM-EDS elemental mapping analysis. The approximate particle size obtained from the TEM image is found to be in the range of 10–60 nm. The HRETM image confirmed the composites' formation with <span>d</span>-spacing values of 0.24 and 0.16 nm for Fe₂O₃ and NiO, respectively. The white spots and concentric rings on the SAED ring image confirm the crystalline nature of the materials. FTIR results showed that there was a bending vibration that had to do with the Fe-O and Ni-O bonds. From the PL result, the (1:2)C composite showed the lowest PL intensity compared to (1:1)C and (2:1)C, indicating the presence of greater electron-hole recombination hindrance within (1:2)C heterostructures. The (1:2)C composite also showed the highest methylene blue dye degradation efficiency of 93.35% (<em>k</em> = 0.101 min⁻¹) at the optimized conditions and 30 min irradiation time.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101005"},"PeriodicalIF":4.3,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design, synthesis and computational evaluation of 1,2,3-triazole-Schiff base hybrid as AKT1 inhibitor for breast cancer 1,2,3-三唑-希夫碱杂合物AKT1乳腺癌抑制剂的设计、合成及计算评价

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-01-05 DOI: 10.1016/j.chphi.2026.101001

Obaid Afzal , Mohamed Enneiymy , Shamsa Bibi , Hassan A. Madkhali , Taibah Aldakhil , Bharath Kumar Chagaleti , Samreen Gul Khan , Yassine Riadi , Ali Altharawi , Reda A. Haggam

Cancer remains a major global health problem, with breast cancer being one of the most common malignancies. The PI3K/AKT/mTOR pathway, in particular the AKT1 kinase, plays a key role in tumour progression and resistance to treatment. This study focuses on the synthesis and evaluation of novel triazole-Schiff base hybrid compounds as potential AKT1 inhibitors. The hybrid molecules were synthesised using a multi-step process, characterised using spectroscopic techniques and subjected to extensive computational analysis, including density functional theory (DFT), molecular docking, molecular dynamics simulations and ADMET profiling. The results showed that the synthesised compound 5 exhibited a high binding affinity to AKT1 (-9.0 kcal/mol), higher than that of the reference drug Capivasertib (-7.46 kcal/mol). Network pharmacology identified key targets such as AKT1, EGFR and mTOR, while toxicity predictions indicated a favourable safety profile. These results highlight the potential of triazole-Schiff base hybrid as promising candidates for breast cancer therapy, warranting further experimental validation.

癌症仍然是一个主要的全球健康问题，乳腺癌是最常见的恶性肿瘤之一。PI3K/AKT/mTOR通路，特别是AKT1激酶，在肿瘤进展和治疗耐药中起关键作用。本研究的重点是合成和评价新的三唑-希夫碱杂化化合物作为潜在的AKT1抑制剂。混合分子通过多步骤合成，利用光谱技术进行表征，并进行广泛的计算分析，包括密度泛函数理论（DFT）、分子对接、分子动力学模拟和ADMET分析。结果表明，合成的化合物5对AKT1具有较高的结合亲和力（-9.0 kcal/mol），高于参比药物Capivasertib （-7.46 kcal/mol）。网络药理学确定了AKT1、EGFR和mTOR等关键靶点，而毒性预测显示了良好的安全性。这些结果突出了三唑-希夫碱混合物作为乳腺癌治疗有希望的候选者的潜力，需要进一步的实验验证。

{"title":"Design, synthesis and computational evaluation of 1,2,3-triazole-Schiff base hybrid as AKT1 inhibitor for breast cancer","authors":"Obaid Afzal , Mohamed Enneiymy , Shamsa Bibi , Hassan A. Madkhali , Taibah Aldakhil , Bharath Kumar Chagaleti , Samreen Gul Khan , Yassine Riadi , Ali Altharawi , Reda A. Haggam","doi":"10.1016/j.chphi.2026.101001","DOIUrl":"10.1016/j.chphi.2026.101001","url":null,"abstract":"<div><div>Cancer remains a major global health problem, with breast cancer being one of the most common malignancies. The PI3K/AKT/mTOR pathway, in particular the AKT1 kinase, plays a key role in tumour progression and resistance to treatment. This study focuses on the synthesis and evaluation of novel triazole-Schiff base hybrid compounds as potential AKT1 inhibitors. The hybrid molecules were synthesised using a multi-step process, characterised using spectroscopic techniques and subjected to extensive computational analysis, including density functional theory (DFT), molecular docking, molecular dynamics simulations and ADMET profiling. The results showed that the synthesised compound <strong>5</strong> exhibited a high binding affinity to AKT1 (-9.0 kcal/mol), higher than that of the reference drug Capivasertib (-7.46 kcal/mol). Network pharmacology identified key targets such as AKT1, EGFR and mTOR, while toxicity predictions indicated a favourable safety profile. These results highlight the potential of triazole-Schiff base hybrid as promising candidates for breast cancer therapy, warranting further experimental validation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101001"},"PeriodicalIF":4.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of new mono/di-cationic benzimidazolium ionic liquids and their effect on physicochemical properties of PBI membrane 新型单/双阳离子苯并咪唑离子液体的合成及其对PBI膜理化性能的影响

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-01-05 DOI: 10.1016/j.chphi.2026.101002

Fereshteh Khorasani , Parisa Salarizadeh , Reza Ranjbar-Karimi

This work aims to synthesize new benzo[d] imidazol-3-ium-based ionic liquids and to examine their effect on the performance of polybenzimidazole (PBI)-based membranes. New mono-cationic and di-cationic ionic liquids with different anions were synthesized through a solvent-free method. The successful synthesis of ionic liquids was validated by FTIR, ¹H-NMR, ¹³C-NMR, and TGA. Then, composite membranes were fabricated by employing PBI in conjunction with mono or di-cationic ionic liquid containing different anions such as Br^-, HSO₄^-, CF₃SO₃^-, and BF₄^- utilizing a solution casting technique. Besides, a nanocomposite membrane was prepared with the incorporation of di-cationic ionic liquid immobilized on SiO₂ nanoparticles (DH@ SiO₂) in PBI. The findings indicated that all membranes have good oxidation stability in the Fenton test. The thermal stability of the prepared membranes shows no significant change with the incorporation of ionic liquids. Nanocomposite membrane with 2.5 wt% of DH@ SiO₂ exhibited lower degradation in the Fenton test and high conductivity of 78 mS/cm at 80 °C and 105 mS/cm at 120 °C.

本文旨在合成新型苯并咪唑-3-离子液体，并研究其对聚苯并咪唑基膜性能的影响。采用无溶剂法合成了不同阴离子的新型单阳离子和双阳离子离子液体。通过FTIR、1H-NMR、13C-NMR和TGA验证了离子液体的成功合成。然后，采用溶液铸造技术将PBI与含有不同阴离子（Br-、HSO4-、CF3SO3-、BF4-）的单阳离子或双阳离子离子液体结合制备复合膜。此外，在PBI中掺入固定在SiO2纳米颗粒（DH@ SiO2）上的双阳离子离子液体，制备了纳米复合膜。结果表明，所有膜在Fenton试验中都具有良好的氧化稳定性。离子液体的掺入对制备膜的热稳定性无显著影响。在Fenton测试中，含有2.5 wt% DH@ SiO2的纳米复合膜的降解率较低，在80°C和120°C时的电导率分别为78 mS/cm和105 mS/cm。

{"title":"Synthesis of new mono/di-cationic benzimidazolium ionic liquids and their effect on physicochemical properties of PBI membrane","authors":"Fereshteh Khorasani , Parisa Salarizadeh , Reza Ranjbar-Karimi","doi":"10.1016/j.chphi.2026.101002","DOIUrl":"10.1016/j.chphi.2026.101002","url":null,"abstract":"<div><div>This work aims to synthesize new benzo[d] imidazol-3-ium-based ionic liquids and to examine their effect on the performance of polybenzimidazole (PBI)-based membranes. New mono-cationic and di-cationic ionic liquids with different anions were synthesized through a solvent-free method. The successful synthesis of ionic liquids was validated by FTIR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, and TGA. Then, composite membranes were fabricated by employing PBI in conjunction with mono or di-cationic ionic liquid containing different anions such as Br<sup>-</sup>, HSO<sub>4</sub><sup>-</sup>, CF<sub>3</sub>SO<sub>3</sub><sup>-</sup>, and BF<sub>4</sub><sup>-</sup> utilizing a solution casting technique. Besides, a nanocomposite membrane was prepared with the incorporation of di-cationic ionic liquid immobilized on SiO<sub>2</sub> nanoparticles (DH@ SiO<sub>2</sub>) in PBI. The findings indicated that all membranes have good oxidation stability in the Fenton test. The thermal stability of the prepared membranes shows no significant change with the incorporation of ionic liquids. Nanocomposite membrane with 2.5 wt% of DH@ SiO<sub>2</sub> exhibited lower degradation in the Fenton test and high conductivity of 78 mS/cm at 80 °C and 105 mS/cm at 120 °C.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101002"},"PeriodicalIF":4.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Engineering optimization of silver nanoparticle synthesis using Clitoria ternatea leaf extract: response surface methodology approach and biocompatibility assessment 阴蒂叶提取物合成纳米银的工程优化：响应面法及生物相容性评价

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2026-01-03 DOI: 10.1016/j.chphi.2025.100995

Madheslu Manikandan , Divya Prabhakaran , Narendhran Sadasivam , Muthupandi Sankar , Saravanan Muthupandian , Osama M. Al-Amer , Faisal Altemani , Zeyad Alharbi

The biological fabrication of nanoparticles utilizing botanical extracts has gained significant attention due to its environmentally friendly and sustainable approach. In this investigation, silver nanoparticles (AgNPs) were successfully produced through an eco-friendly method employing aqueous Clitoria ternatea leaf extract, which served dual functions as both reducing and capping agent. Process parameters were systematically optimized through Response Surface Methodology using Central Composite Design, yielding optimal conditions of pH 9.0, temperature 45 °C, silver nitrate concentration 100 mM, plant extract concentration 5%, and reaction duration of 24 h. Comprehensive characterization of the resulting AgNPs through multiple analytical techniques revealed spherical morphology with an average diameter of approximately 20 nm. UV–Visible spectroscopy confirmed successful nanoparticle formation through a characteristic absorption maximum at 415 nm. FTIR identified various functional groups including halogenated compounds, amines, aromatic rings, alkenes, carbonyls, alkanes, and alcohols present in the synthesized AgNPs. X-ray diffraction analysis demonstrated the crystalline structure of the nanoparticles with a calculated size of 20 nm. SEM coupled with EDAX revealed granular and aggregated spherical particles ranging from 20–200 nm with minimal contamination. Biological activity assessment demonstrated significant cytotoxic effects against MDA-MB-231 breast cancer cell lines, achieving an IC50 value of 79.49 ± 4.35 µg/mL after 24-hour exposure. The biosynthesized Ct-AgNPs exhibited pronounced antimicrobial efficacy, demonstrated by their ability to inhibit the growth of both Gram-positive and Gram-negative bacterial strains in vitro. These findings highlight the therapeutic potential of Clitoria ternatea-mediated silver nanoparticles for anticancer applications and broader pharmaceutical uses.

利用植物提取物生物制备纳米颗粒因其环保和可持续的方法而受到广泛关注。本研究以阴蒂叶提取物为原料，通过生态友好的方法制备了银纳米颗粒（AgNPs），该纳米颗粒具有还原剂和封盖剂的双重功能。通过响应面法，采用中心复合设计对工艺参数进行了系统优化，得到最佳工艺条件为pH 9.0，温度45℃，硝酸银浓度100 mM，植物提取物浓度5%，反应时间24 h。通过多种分析技术对所得AgNPs进行了综合表征，结果表明所得AgNPs形貌为球形，平均直径约为20 nm。紫外可见光谱通过415 nm处的特征吸收证实了成功的纳米颗粒形成。FTIR鉴定了合成AgNPs中存在的各种官能团，包括卤化化合物、胺、芳香环、烯烃、羰基、烷烃和醇。x射线衍射分析证实了纳米颗粒的晶体结构，计算尺寸为20 nm。SEM和EDAX结合显示颗粒和聚集的球形颗粒范围在20-200 nm之间，污染最小。生物活性评估显示，对MDA-MB-231乳腺癌细胞系有显著的细胞毒作用，24小时暴露后的IC50值为79.49±4.35µg/mL。生物合成的Ct-AgNPs表现出明显的抗菌功效，证明了它们在体外抑制革兰氏阳性和革兰氏阴性菌株生长的能力。这些发现强调了阴蒂介导的银纳米颗粒在抗癌应用和更广泛的药物应用方面的治疗潜力。

{"title":"Engineering optimization of silver nanoparticle synthesis using Clitoria ternatea leaf extract: response surface methodology approach and biocompatibility assessment","authors":"Madheslu Manikandan , Divya Prabhakaran , Narendhran Sadasivam , Muthupandi Sankar , Saravanan Muthupandian , Osama M. Al-Amer , Faisal Altemani , Zeyad Alharbi","doi":"10.1016/j.chphi.2025.100995","DOIUrl":"10.1016/j.chphi.2025.100995","url":null,"abstract":"<div><div>The biological fabrication of nanoparticles utilizing botanical extracts has gained significant attention due to its environmentally friendly and sustainable approach. In this investigation, silver nanoparticles (AgNPs) were successfully produced through an eco-friendly method employing aqueous <em>Clitoria ternatea</em> leaf extract, which served dual functions as both reducing and capping agent. Process parameters were systematically optimized through Response Surface Methodology using Central Composite Design, yielding optimal conditions of pH 9.0, temperature 45 °C, silver nitrate concentration 100 mM, plant extract concentration 5%, and reaction duration of 24 h. Comprehensive characterization of the resulting AgNPs through multiple analytical techniques revealed spherical morphology with an average diameter of approximately 20 nm. UV–Visible spectroscopy confirmed successful nanoparticle formation through a characteristic absorption maximum at 415 nm. FTIR identified various functional groups including halogenated compounds, amines, aromatic rings, alkenes, carbonyls, alkanes, and alcohols present in the synthesized AgNPs. X-ray diffraction analysis demonstrated the crystalline structure of the nanoparticles with a calculated size of 20 nm. SEM coupled with EDAX revealed granular and aggregated spherical particles ranging from 20–200 nm with minimal contamination. Biological activity assessment demonstrated significant cytotoxic effects against MDA-MB-231 breast cancer cell lines, achieving an IC50 value of 79.49 ± 4.35 µg/mL after 24-hour exposure. The biosynthesized <em>Ct</em>-AgNPs exhibited pronounced antimicrobial efficacy, demonstrated by their ability to inhibit the growth of both Gram-positive and Gram-negative bacterial strains in vitro. These findings highlight the therapeutic potential of <em>Clitoria ternatea</em>-mediated silver nanoparticles for anticancer applications and broader pharmaceutical uses.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100995"},"PeriodicalIF":4.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022568","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Cobalt phosphide decorated on nickel foam as an efficient electrocatalyst for oxygen evolution, ethylene glycol oxidation, and polyethylene terephthalate plastic waste upcycling 泡沫镍表面磷化钴作为析氧、乙二醇氧化和聚对苯二甲酸乙二醇酯塑料垃圾升级回收的高效电催化剂

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-30 DOI: 10.1016/j.chphi.2025.100999

Khaled M. AlAqad , Munzir H. Suliman , Mouheddin T. Alhaffar , Luai Alhems

The integration of oxygen evolution reaction (OER) with thermodynamically favorable anodic oxidation reactions provides a sustainable alternative for electrochemical valorization. Here, cobalt phosphide (CoP) nanoparticles are decorated on nickel foam (NF) and used as an electrocatalyst through a simple two-step hydrothermal decomposition and drop-casting process. The CoP/NF electrocatalyst demonstrated outstanding OER performance, with an overpotential of 250 mV and a Tafel slope of 136 mV dec⁻¹. Additionally, the developed CoP/NF electrode as an anode exhibits excellent electrochemical oxidation performance for ethylene glycol oxidation (EGOR) and for the electrolysis of polyethylene terephthalate (PET) to produce formate. The superior performance in formate production can be attributed to the high electron mobility and low charge-transfer resistance of the CoP/NF toward PET. Meanwhile, the cathode undergoes a hydrogen evolution reaction to produce H₂. It was found that longer electrolysis times can lead to greater formation. The as-constructed CoP/NF showed a significant decrease in anodic potential of 1.23 V vs RHE during EGOR compared to 1.48 V for OER at 10 mA cm⁻².

Furthermore, the CoP/NF achieved an excellent overpotential of 1.33 V for the PET electrooxidation into formate. Notably, an energy-efficient pair-electrolysis system coupling HER and EGOR was used with the developed CoP/NF electrocatalyst in PET plastic hydrolysate to produce H₂ and chemicals simultaneously. Our work highlights the potential of CoP nanoparticles as an advanced electrocatalyst for the electrochemical reforming of abundant PET waste into valorization chemicals.

析氧反应（OER）与热力学上有利的阳极氧化反应的结合为电化学增值提供了一种可持续的选择。在这里，磷化钴（CoP）纳米颗粒被装饰在泡沫镍（NF）上，并通过简单的两步水热分解和滴铸工艺用作电催化剂。CoP/NF电催化剂表现出优异的OER性能，过电位为250 mV， Tafel斜率为136 mV dec−1。此外，所开发的CoP/NF电极作为阳极，在乙二醇氧化（EGOR）和聚对苯二甲酸乙二醇酯（PET）电解生成甲酸盐方面表现出优异的电化学氧化性能。CoP/NF对PET具有高的电子迁移率和低的电荷转移电阻，从而具有优异的甲酸生产性能。同时，阴极发生析氢反应生成H2。研究发现，较长的电解时间可以导致更大的形成。构建的CoP/NF在EGOR期间的阳极电位显著降低，为1.23 V vs RHE，而在10 mA cm - 2的OER中为1.48 V。此外，CoP/NF在PET电氧化成甲酸盐时获得了1.33 V的过电位。值得注意的是，在PET塑料水解物中，利用开发的CoP/NF电催化剂，建立了HER和EGOR耦合的节能对电解系统，同时产生H2和化学品。我们的工作强调了CoP纳米颗粒作为一种先进的电催化剂的潜力，可以将大量的PET废物电化学转化为增值化学品。

{"title":"Cobalt phosphide decorated on nickel foam as an efficient electrocatalyst for oxygen evolution, ethylene glycol oxidation, and polyethylene terephthalate plastic waste upcycling","authors":"Khaled M. AlAqad , Munzir H. Suliman , Mouheddin T. Alhaffar , Luai Alhems","doi":"10.1016/j.chphi.2025.100999","DOIUrl":"10.1016/j.chphi.2025.100999","url":null,"abstract":"<div><div>The integration of oxygen evolution reaction (OER) with thermodynamically favorable anodic oxidation reactions provides a sustainable alternative for electrochemical valorization. Here, cobalt phosphide (CoP) nanoparticles are decorated on nickel foam (NF) and used as an electrocatalyst through a simple two-step hydrothermal decomposition and drop-casting process. The CoP/NF electrocatalyst demonstrated outstanding OER performance, with an overpotential of 250 mV and a Tafel slope of 136 mV dec<sup>−1</sup>. Additionally, the developed CoP/NF electrode as an anode exhibits excellent electrochemical oxidation performance for ethylene glycol oxidation (EGOR) and for the electrolysis of polyethylene terephthalate (PET) to produce formate. The superior performance in formate production can be attributed to the high electron mobility and low charge-transfer resistance of the CoP/NF toward PET. Meanwhile, the cathode undergoes a hydrogen evolution reaction to produce H<sub>2</sub>. It was found that longer electrolysis times can lead to greater formation. The as-constructed CoP/NF showed a significant decrease in anodic potential of 1.23 V vs RHE during EGOR compared to 1.48 V for OER at 10 mA cm<sup>−2</sup>.</div><div>Furthermore, the CoP/NF achieved an excellent overpotential of 1.33 V for the PET electrooxidation into formate. Notably, an energy-efficient pair-electrolysis system coupling HER and EGOR was used with the developed CoP/NF electrocatalyst in PET plastic hydrolysate to produce H<sub>2</sub> and chemicals simultaneously. Our work highlights the potential of CoP nanoparticles as an advanced electrocatalyst for the electrochemical reforming of abundant PET waste into valorization chemicals.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100999"},"PeriodicalIF":4.3,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of Mn(II)-doped SnO2 quantum dots as high-performance photocatalysts for rapid degradation of textile dyes Mn（II）掺杂SnO2量子点用于纺织染料快速降解的高性能光催化剂的合成

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-29 DOI: 10.1016/j.chphi.2025.100998

Govindhasamy Murugadoss , Nachimuthu Venkatesh , Balachandar Vijayakumar , Vengatesh Panneerselvam , Pandurengan Sakthivel , Thiruppathi Kannappan

Transition-metal doping can significantly tailor the physicochemical properties of SnO₂, improving its optical, structural, and catalytic performance. In this work, Mn-doped SnO₂ quantum dots (1–5 % and 10 %) were synthesised via a simple chemical precipitation method. XRD confirmed a cubic fluorite phase with crystallite sizes of 5–6 nm, while TEM analysis revealed uniformly dispersed hexagonal nanoparticles with an average size of ∼5 nm. UV–DRS and Tauc analysis showed band-gap reduction from 3.12 eV (pure SnO₂) to 2.96 eV (5 % Mn–SnO₂), enhancing visible-light absorption. Photocatalytic studies under natural sunlight demonstrated that 5 % Mn–SnO₂ exhibited the highest degradation efficiencies, achieving 91.2 % for bromophenol blue (BP) and 95.5 % for methylene blue (MB). The corresponding rate constants (0.045 min⁻¹ for BP and 0.055 min⁻¹ for MB) were approximately two times higher than those of undoped SnO₂. A mechanistic pathway based on band-gap narrowing, Mn-induced defect levels, and efficient charge separation is proposed to explain the enhanced photocatalytic performance.

过渡金属掺杂可以显著改变sno2的理化性质，提高其光学、结构和催化性能。在这项工作中，通过简单的化学沉淀法合成了mn掺杂的SnO 2量子点（1 - 5%和10%）。XRD证实了立方萤石相，晶粒尺寸为5 - 6 nm， TEM分析显示均匀分散的六方纳米颗粒，平均尺寸为~ 5 nm。UV-DRS和tac分析表明，带隙从3.12 eV（纯SnO₂）减小到2.96 eV （5% Mn-SnO₂），增强了可见光吸收。自然光照下的光催化研究表明，5% Mn-SnO 2具有最高的降解效率，对溴酚蓝（BP）和亚甲基蓝（MB）的降解率分别为91.2%和95.5%。相应的速率常数（0.045分钟毒血症（BP）和0.055分钟毒血症（MB））大约是未添加的SnO 2的两倍。提出了一种基于带隙缩小、mn诱导缺陷水平和有效电荷分离的机制途径来解释光催化性能的增强。

{"title":"Synthesis of Mn(II)-doped SnO2 quantum dots as high-performance photocatalysts for rapid degradation of textile dyes","authors":"Govindhasamy Murugadoss , Nachimuthu Venkatesh , Balachandar Vijayakumar , Vengatesh Panneerselvam , Pandurengan Sakthivel , Thiruppathi Kannappan","doi":"10.1016/j.chphi.2025.100998","DOIUrl":"10.1016/j.chphi.2025.100998","url":null,"abstract":"<div><div>Transition-metal doping can significantly tailor the physicochemical properties of SnO₂, improving its optical, structural, and catalytic performance. In this work, Mn-doped SnO₂ quantum dots (1–5 % and 10 %) were synthesised via a simple chemical precipitation method. XRD confirmed a cubic fluorite phase with crystallite sizes of 5–6 nm, while TEM analysis revealed uniformly dispersed hexagonal nanoparticles with an average size of ∼5 nm. UV–DRS and Tauc analysis showed band-gap reduction from 3.12 eV (pure SnO₂) to 2.96 eV (5 % Mn–SnO₂), enhancing visible-light absorption. Photocatalytic studies under natural sunlight demonstrated that 5 % Mn–SnO₂ exhibited the highest degradation efficiencies, achieving 91.2 % for bromophenol blue (BP) and 95.5 % for methylene blue (MB). The corresponding rate constants (0.045 min⁻¹ for BP and 0.055 min⁻¹ for MB) were approximately two times higher than those of undoped SnO₂. A mechanistic pathway based on band-gap narrowing, Mn-induced defect levels, and efficient charge separation is proposed to explain the enhanced photocatalytic performance.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100998"},"PeriodicalIF":4.3,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Characterization of carbon catalyst from palm kernel shell supported by cesium phosphotungstate for glycerol acetylation process 磷酸钨酸铯负载棕榈仁壳碳催化剂甘油乙酰化的表征

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-26 DOI: 10.1016/j.chphi.2025.100997

Nur Hidayati, Nabilah Miftachul Jannah, Tri Widayatno, Malik Musthofa, Herry Purnama, Azzahra Ardya Kamaratih

The valorization of surplus glycerol from biodiesel production into higher-value chemicals is a promising pathway to enhance both process sustainability and economic feasibility. In this study, carbon-based catalysts derived from palm kernel shells were synthesized and functionalized with cesium phosphotungstate (CsPWA) to evaluate their catalytic performance in the acetylation of glycerol. Catalyst characterization confirmed the preservation of the Keggin structure and the stability of active sites after synthesis. Among the tested catalysts, CsPWA30/C exhibited the highest performance, achieving 83.58 % glycerol conversion under conditions (110°C, 2 h reaction time, glycerol-to-acetic-acid molar ratio of 1:9, and 5 wt.% catalyst loading). The selectivity toward diacetin (67.31 %) and triacetin (32.69 %) demonstrated the catalyst’s efficiency in directing the reaction toward desirable acetylated products. The superior catalytic activity was attributed to the high surface acidity and stable structural framework of CsPWA, which facilitated efficient reactant diffusion. These findings highlight the potential of CsPWA-supported carbon catalysts as cost-effective and environmentally friendly systems for biodiesel downstream processing, contributing to waste-to-value strategies and promoting the development of a circular bioeconomy.

将生物柴油生产中的剩余甘油转化为高价值化学品是提高工艺可持续性和经济可行性的一个有希望的途径。本研究以棕榈仁壳为原料合成碳基催化剂，并以磷钨酸铯（CsPWA）进行功能化，考察其在甘油乙酰化反应中的催化性能。催化剂表征证实了合成后Keggin结构的保存和活性位点的稳定性。其中，CsPWA30/C在110℃、反应时间2 h、甘油与乙酸摩尔比为1:9、催化剂负载5 wt.%的条件下，甘油转化率最高，达到83.58%。该催化剂对二乙酸乙酯（67.31%）和三乙酸乙酯（32.69%）的选择性表明，该催化剂能有效地将反应导向所需的乙酰化产物。CsPWA具有较高的表面酸度和稳定的结构框架，有利于反应物的高效扩散。这些发现突出了cspwa支持的碳催化剂作为生物柴油下游加工的成本效益和环境友好型系统的潜力，有助于废物转化为价值战略并促进循环生物经济的发展。

{"title":"Characterization of carbon catalyst from palm kernel shell supported by cesium phosphotungstate for glycerol acetylation process","authors":"Nur Hidayati, Nabilah Miftachul Jannah, Tri Widayatno, Malik Musthofa, Herry Purnama, Azzahra Ardya Kamaratih","doi":"10.1016/j.chphi.2025.100997","DOIUrl":"10.1016/j.chphi.2025.100997","url":null,"abstract":"<div><div>The valorization of surplus glycerol from biodiesel production into higher-value chemicals is a promising pathway to enhance both process sustainability and economic feasibility. In this study, carbon-based catalysts derived from palm kernel shells were synthesized and functionalized with cesium phosphotungstate (CsPWA) to evaluate their catalytic performance in the acetylation of glycerol. Catalyst characterization confirmed the preservation of the Keggin structure and the stability of active sites after synthesis. Among the tested catalysts, CsPWA30/C exhibited the highest performance, achieving 83.58 % glycerol conversion under conditions (110°C, 2 h reaction time, glycerol-to-acetic-acid molar ratio of 1:9, and 5 wt.% catalyst loading). The selectivity toward diacetin (67.31 %) and triacetin (32.69 %) demonstrated the catalyst’s efficiency in directing the reaction toward desirable acetylated products. The superior catalytic activity was attributed to the high surface acidity and stable structural framework of CsPWA, which facilitated efficient reactant diffusion. These findings highlight the potential of CsPWA-supported carbon catalysts as cost-effective and environmentally friendly systems for biodiesel downstream processing, contributing to waste-to-value strategies and promoting the development of a circular bioeconomy.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100997"},"PeriodicalIF":4.3,"publicationDate":"2025-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921201","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Experimental and theoretical investigation of 2-aminopyridinium 6-chloronicotinate: structure, spectroscopy, topology, Hirshfeld analysis, LDT, SHG, and nonlinear optical properties 6-氯烟酸2-氨基吡啶的实验和理论研究：结构、光谱、拓扑、Hirshfeld分析、LDT、SHG和非线性光学性质

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-24 DOI: 10.1016/j.chphi.2025.100996

N. Sreelekshmi, C. Ravikumar

Single crystals of the potential NLO candidate 2-aminopyridinium 6-chloronicotinate (APN) have been grown by the slow evaporation solution growth method. Powder X-ray diffraction studies were done to establish the crystal structure of the grown crystals. Optimized molecular structure and energy assessments for APN occurred via the DFT/B3LYP method employing the 6–311++G(d,p) basis set. Vibrational modes of the compound were identified and characterized by using the FT-IR and FT-Raman spectroscopic analyses, which were assigned with the help of VEDA program. The crystal morphological features of the APN were analyzed. Investigation of the second harmonic generation (SHG) of APN was analysed using Kurtz-Perry powder method. UV–visible spectra supported by TD-DFT and photoluminescence spectra were recorded and analyzed. Both electron localization function (ELF) and local orbital locator (LOL) techniques were used to examine the electron delocalization inside the molecular structure. Van der Waals interactions and steric effects were identified by performing reduced density gradient (RDG) study and non-covalent interaction (NCI) analysis. The Hirshfeld surface analysis was made to investigate the 3-D and 2-D interactions within the crystal. The first-order hyperpolarizability value demonstrates that APN has properties suitable for non-linear optics applications. Laser damage threshold (LDT) test was also done.

采用慢蒸发溶液生长法制备了潜在的NLO候选物质- 6-氯烟酸2-氨基吡啶（APN）单晶。粉末x射线衍射研究确定了生长晶体的晶体结构。采用6-311 ++G（d,p）基集的DFT/B3LYP方法对APN进行了优化的分子结构和能量评价。利用VEDA程序分配的FT-IR和FT-Raman光谱分析对化合物的振动模式进行了识别和表征。分析了APN的晶体形态特征。采用Kurtz-Perry粉末法对APN的二次谐波产生进行了分析。记录并分析了TD-DFT支持的紫外-可见光谱和光致发光光谱。利用电子定位函数（ELF）和局部轨道定位器（LOL）技术对分子结构内部的电子离域进行了研究。通过降低密度梯度（RDG）研究和非共价相互作用（NCI）分析，确定了范德华相互作用和位阻效应。采用Hirshfeld表面分析研究了晶体内部的三维和二维相互作用。一阶超极化率值表明APN具有适合非线性光学应用的特性。激光损伤阈值（LDT）测试。

{"title":"Experimental and theoretical investigation of 2-aminopyridinium 6-chloronicotinate: structure, spectroscopy, topology, Hirshfeld analysis, LDT, SHG, and nonlinear optical properties","authors":"N. Sreelekshmi, C. Ravikumar","doi":"10.1016/j.chphi.2025.100996","DOIUrl":"10.1016/j.chphi.2025.100996","url":null,"abstract":"<div><div>Single crystals of the potential NLO candidate 2-aminopyridinium 6-chloronicotinate (APN) have been grown by the slow evaporation solution growth method. Powder X-ray diffraction studies were done to establish the crystal structure of the grown crystals. Optimized molecular structure and energy assessments for APN occurred via the DFT/B3LYP method employing the 6–311++<em>G</em>(d,p) basis set. Vibrational modes of the compound were identified and characterized by using the FT-IR and FT-Raman spectroscopic analyses, which were assigned with the help of VEDA program. The crystal morphological features of the APN were analyzed. Investigation of the second harmonic generation (SHG) of APN was analysed using Kurtz-Perry powder method. UV–visible spectra supported by TD-DFT and photoluminescence spectra were recorded and analyzed. Both electron localization function (ELF) and local orbital locator (LOL) techniques were used to examine the electron delocalization inside the molecular structure. Van der Waals interactions and steric effects were identified by performing reduced density gradient (RDG) study and non-covalent interaction (NCI) analysis. The Hirshfeld surface analysis was made to investigate the 3-D and 2-D interactions within the crystal. The first-order hyperpolarizability value demonstrates that APN has properties suitable for non-linear optics applications. Laser damage threshold (LDT) test was also done.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100996"},"PeriodicalIF":4.3,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0